data_1PF # _chem_comp.id 1PF _chem_comp.name "4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-20 _chem_comp.pdbx_modified_date 2014-03-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 419.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4JS8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1PF C10 C10 C 0 1 Y N N 0.558 19.791 9.633 0.982 1.887 0.304 C10 1PF 1 1PF C14 C14 C 0 1 Y N N -1.230 22.066 11.796 4.684 2.126 -0.128 C14 1PF 2 1PF C15 C15 C 0 1 Y N N -2.137 22.417 12.874 5.910 1.462 -0.357 C15 1PF 3 1PF C16 C16 C 0 1 Y N N -2.781 21.427 13.599 5.924 0.115 -0.520 C16 1PF 4 1PF C17 C17 C 0 1 Y N N -2.558 20.080 13.261 4.756 -0.645 -0.469 C17 1PF 5 1PF C20 C20 C 0 1 N N N -1.950 17.260 12.732 2.586 -2.242 -0.396 C20 1PF 6 1PF C22 C22 C 0 1 N N N -1.383 15.664 10.869 1.385 -4.420 -0.639 C22 1PF 7 1PF C23 C23 C 0 1 N N N -0.784 14.351 10.440 0.023 -5.111 -0.556 C23 1PF 8 1PF C24 C24 C 0 1 N N N 0.374 13.844 11.305 -0.542 -4.957 0.857 C24 1PF 9 1PF C31 C31 C 0 1 N N N 0.536 14.543 6.843 -5.053 1.562 -1.265 C31 1PF 10 1PF C30 C30 C 0 1 N N N 0.670 15.868 6.167 -3.936 0.544 -1.503 C30 1PF 11 1PF C28 C28 C 0 1 Y N N 0.971 20.052 8.332 0.384 0.992 -0.587 C28 1PF 12 1PF C26 C26 C 0 1 N N N -0.273 15.444 13.131 0.658 -2.780 1.100 C26 1PF 13 1PF C25 C25 C 0 1 N N N 0.220 14.064 12.785 -0.704 -3.471 1.183 C25 1PF 14 1PF C18 C18 C 0 1 Y N N -1.665 19.716 12.211 3.538 -0.070 -0.252 C18 1PF 15 1PF C01 C01 C 0 1 N N N 1.378 12.122 6.917 -7.347 1.809 -0.532 C01 1PF 16 1PF N02 N02 N 0 1 N N N 1.513 13.523 6.379 -6.205 0.892 -0.648 N02 1PF 17 1PF C03 C03 C 0 1 N N N 2.879 14.008 6.168 -5.851 0.323 0.659 C03 1PF 18 1PF C04 C04 C 0 1 N N N 2.997 15.396 5.557 -4.758 -0.733 0.478 C04 1PF 19 1PF C05 C05 C 0 1 N N N 2.061 16.375 6.127 -3.530 -0.083 -0.166 C05 1PF 20 1PF O06 O06 O 0 1 N N N 2.554 16.785 7.392 -3.016 0.930 0.700 O06 1PF 21 1PF C07 C07 C 0 1 Y N N 1.878 17.801 8.109 -1.700 1.242 0.572 C07 1PF 22 1PF C08 C08 C 0 1 Y N N 1.516 17.545 9.435 -1.111 2.136 1.457 C08 1PF 23 1PF C09 C09 C 0 1 Y N N 0.885 18.532 10.201 0.224 2.455 1.331 C09 1PF 24 1PF C11 C11 C 0 1 Y N N -0.037 20.845 10.352 2.411 2.225 0.165 C11 1PF 25 1PF N12 N12 N 0 1 Y N N 0.197 22.123 10.105 2.950 3.460 0.243 N12 1PF 26 1PF N13 N13 N 0 1 Y N N -0.505 22.893 11.002 4.336 3.386 0.065 N13 1PF 27 1PF O19 O19 O 0 1 N N N -1.452 18.361 11.920 2.418 -0.836 -0.207 O19 1PF 28 1PF C21 C21 C 0 1 N N N -1.536 15.810 12.362 1.223 -2.934 -0.313 C21 1PF 29 1PF C27 C27 C 0 1 Y N N -0.981 20.745 11.454 3.453 1.326 -0.068 C27 1PF 30 1PF C29 C29 C 0 1 Y N N 1.634 19.076 7.562 -0.950 0.674 -0.450 C29 1PF 31 1PF H1 H1 H 0 1 N N N -2.311 23.456 13.112 6.831 2.024 -0.402 H1 1PF 32 1PF H2 H2 H 0 1 N N N -3.444 21.686 14.411 6.867 -0.383 -0.694 H2 1PF 33 1PF H3 H3 H 0 1 N N N -3.074 19.305 13.808 4.817 -1.715 -0.605 H3 1PF 34 1PF H4 H4 H 0 1 N N N -1.611 17.440 13.763 3.028 -2.427 -1.375 H4 1PF 35 1PF H5 H5 H 0 1 N N N -3.049 17.302 12.695 3.241 -2.637 0.380 H5 1PF 36 1PF H6 H6 H 0 1 N N N -0.734 16.475 10.507 2.069 -4.876 0.078 H6 1PF 37 1PF H7 H7 H 0 1 N N N -2.378 15.757 10.409 1.788 -4.530 -1.646 H7 1PF 38 1PF H8 H8 H 0 1 N N N -1.580 13.592 10.460 -0.660 -4.655 -1.272 H8 1PF 39 1PF H9 H9 H 0 1 N N N -0.413 14.467 9.411 0.139 -6.170 -0.788 H9 1PF 40 1PF H10 H10 H 0 1 N N N 0.478 12.763 11.132 -1.513 -5.450 0.916 H10 1PF 41 1PF H11 H11 H 0 1 N N N 1.291 14.358 10.979 0.141 -5.414 1.574 H11 1PF 42 1PF H12 H12 H 0 1 N N N 0.678 14.691 7.924 -4.692 2.348 -0.601 H12 1PF 43 1PF H13 H13 H 0 1 N N N -0.478 14.160 6.655 -5.354 2.000 -2.217 H13 1PF 44 1PF H14 H14 H 0 1 N N N 0.049 16.598 6.707 -4.291 -0.235 -2.177 H14 1PF 45 1PF H15 H15 H 0 1 N N N 0.306 15.770 5.134 -3.075 1.044 -1.947 H15 1PF 46 1PF H16 H16 H 0 1 N N N 0.780 21.024 7.902 0.966 0.550 -1.382 H16 1PF 47 1PF H17 H17 H 0 1 N N N 0.514 16.173 12.888 0.543 -1.721 1.332 H17 1PF 48 1PF H18 H18 H 0 1 N N N -0.490 15.484 14.209 1.341 -3.236 1.816 H18 1PF 49 1PF H19 H19 H 0 1 N N N -0.498 13.328 13.175 -1.388 -3.015 0.466 H19 1PF 50 1PF H20 H20 H 0 1 N N N 1.198 13.912 13.265 -1.107 -3.361 2.190 H20 1PF 51 1PF H21 H21 H 0 1 N N N 0.313 11.874 7.032 -7.635 2.158 -1.523 H21 1PF 52 1PF H22 H22 H 0 1 N N N 1.846 11.414 6.217 -8.186 1.287 -0.072 H22 1PF 53 1PF H23 H23 H 0 1 N N N 1.877 12.055 7.895 -7.066 2.661 0.087 H23 1PF 54 1PF H25 H25 H 0 1 N N N 3.390 13.300 5.500 -5.486 1.115 1.313 H25 1PF 55 1PF H26 H26 H 0 1 N N N 3.387 14.023 7.144 -6.732 -0.140 1.104 H26 1PF 56 1PF H27 H27 H 0 1 N N N 2.802 15.318 4.477 -4.484 -1.143 1.450 H27 1PF 57 1PF H28 H28 H 0 1 N N N 4.022 15.761 5.719 -5.126 -1.532 -0.166 H28 1PF 58 1PF H29 H29 H 0 1 N N N 2.065 17.253 5.464 -2.765 -0.841 -0.336 H29 1PF 59 1PF H30 H30 H 0 1 N N N 1.725 16.579 9.871 -1.700 2.582 2.245 H30 1PF 60 1PF H31 H31 H 0 1 N N N 0.644 18.334 11.235 0.683 3.143 2.025 H31 1PF 61 1PF H32 H32 H 0 1 N N N 0.790 22.474 9.381 2.451 4.277 0.401 H32 1PF 62 1PF H33 H33 H 0 1 N N N -2.342 15.138 12.692 0.540 -2.477 -1.030 H33 1PF 63 1PF H34 H34 H 0 1 N N N 1.954 19.305 6.556 -1.412 -0.020 -1.135 H34 1PF 64 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1PF C04 C05 SING N N 1 1PF C04 C03 SING N N 2 1PF C05 C30 SING N N 3 1PF C05 O06 SING N N 4 1PF C30 C31 SING N N 5 1PF C03 N02 SING N N 6 1PF N02 C31 SING N N 7 1PF N02 C01 SING N N 8 1PF O06 C07 SING N N 9 1PF C29 C07 DOUB Y N 10 1PF C29 C28 SING Y N 11 1PF C07 C08 SING Y N 12 1PF C28 C10 DOUB Y N 13 1PF C08 C09 DOUB Y N 14 1PF C10 C09 SING Y N 15 1PF C10 C11 SING N N 16 1PF N12 C11 SING Y N 17 1PF N12 N13 SING Y N 18 1PF C11 C27 DOUB Y N 19 1PF C23 C22 SING N N 20 1PF C23 C24 SING N N 21 1PF C22 C21 SING N N 22 1PF N13 C14 DOUB Y N 23 1PF C24 C25 SING N N 24 1PF C27 C14 SING Y N 25 1PF C27 C18 SING Y N 26 1PF C14 C15 SING Y N 27 1PF O19 C18 SING N N 28 1PF O19 C20 SING N N 29 1PF C18 C17 DOUB Y N 30 1PF C21 C20 SING N N 31 1PF C21 C26 SING N N 32 1PF C25 C26 SING N N 33 1PF C15 C16 DOUB Y N 34 1PF C17 C16 SING Y N 35 1PF C15 H1 SING N N 36 1PF C16 H2 SING N N 37 1PF C17 H3 SING N N 38 1PF C20 H4 SING N N 39 1PF C20 H5 SING N N 40 1PF C22 H6 SING N N 41 1PF C22 H7 SING N N 42 1PF C23 H8 SING N N 43 1PF C23 H9 SING N N 44 1PF C24 H10 SING N N 45 1PF C24 H11 SING N N 46 1PF C31 H12 SING N N 47 1PF C31 H13 SING N N 48 1PF C30 H14 SING N N 49 1PF C30 H15 SING N N 50 1PF C28 H16 SING N N 51 1PF C26 H17 SING N N 52 1PF C26 H18 SING N N 53 1PF C25 H19 SING N N 54 1PF C25 H20 SING N N 55 1PF C01 H21 SING N N 56 1PF C01 H22 SING N N 57 1PF C01 H23 SING N N 58 1PF C03 H25 SING N N 59 1PF C03 H26 SING N N 60 1PF C04 H27 SING N N 61 1PF C04 H28 SING N N 62 1PF C05 H29 SING N N 63 1PF C08 H30 SING N N 64 1PF C09 H31 SING N N 65 1PF N12 H32 SING N N 66 1PF C21 H33 SING N N 67 1PF C29 H34 SING N N 68 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1PF SMILES ACDLabs 12.01 "O(c4ccc(c2c3c(OCC1CCCCC1)cccc3nn2)cc4)C5CCN(C)CC5" 1PF InChI InChI 1.03 "InChI=1S/C26H33N3O2/c1-29-16-14-22(15-17-29)31-21-12-10-20(11-13-21)26-25-23(27-28-26)8-5-9-24(25)30-18-19-6-3-2-4-7-19/h5,8-13,19,22H,2-4,6-7,14-18H2,1H3,(H,27,28)" 1PF InChIKey InChI 1.03 ZXTGHNQQRVHEIZ-UHFFFAOYSA-N 1PF SMILES_CANONICAL CACTVS 3.370 "CN1CCC(CC1)Oc2ccc(cc2)c3[nH]nc4cccc(OCC5CCCCC5)c34" 1PF SMILES CACTVS 3.370 "CN1CCC(CC1)Oc2ccc(cc2)c3[nH]nc4cccc(OCC5CCCCC5)c34" 1PF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)Oc2ccc(cc2)c3c4c(cccc4OCC5CCCCC5)n[nH]3" 1PF SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)Oc2ccc(cc2)c3c4c(cccc4OCC5CCCCC5)n[nH]3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1PF "SYSTEMATIC NAME" ACDLabs 12.01 "4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole" 1PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(cyclohexylmethoxy)-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2H-indazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1PF "Create component" 2013-04-20 RCSB 1PF "Initial release" 2014-03-26 RCSB #